Information card for entry 2241486

Structure parameters

• Chemical name: Methyl (2<i>R</i>,3<i>S</i>)-3-[(<i>tert</i>-butylsulfinyl)amino]-2-fluoro-3-phenylpropanoate
• Formula: C14 H20 F N O3 S
• Calculated formula: C14 H20 F N O3 S
• SMILES: S(C(C)(C)C)(N[C@@H](c1ccccc1)[C@H](C(=O)OC)F)=O
• Title of publication: Crystal structure of methyl (2<i>R</i>,3<i>S</i>)-3-[(<i>tert</i>-butylsulfinyl)amino]-2-fluoro-3-phenylpropanoate
• Authors of publication: Zhao, Zhiwei; Fan, Wenqiang; Zhang, Yixiang; Li, Ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1055 - o1056
• a: 9.1809 ± 0.0014 Å
• b: 9.2384 ± 0.0015 Å
• c: 18.577 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes